1-methyl-4-[3-[3-[3-(4-methylpiperazin-1-yl)propyl]-5-nitronaphthalen-2-yl]propyl]piperazine

C26H39N5O2 — CID 170862787

IUPAC1-methyl-4-[3-[3-[3-(4-methylpiperazin-1-yl)propyl]-5-nitronaphthalen-2-yl]propyl]piperazine
SMILESCN1CCN(CCCc2cc3cccc([N+](=O)[O-])c3cc2CCCN2CCN(C)CC2)CC1
InChIInChI=1S/C26H39N5O2/c1-27-12-16-29(17-13-27)10-4-7-22-20-24-6-3-9-26(31(32)33)25(24)21-23(22)8-5-11-30-18-14-28(2)15-19-30/h3,6,9,20-21H,4-5,7-8,10-19H2,1-2H3
InChIKeySLYQLISDKUGXJZ-UHFFFAOYSA-N
MW453.63 g/mol
LogP3.11
Rot. Bonds9

About 1-methyl-4-[3-[3-[3-(4-methylpiperazin-1-yl)propyl]-5-nitronaphthalen-2-yl]propyl]piperazine

1-methyl-4-[3-[3-[3-(4-methylpiperazin-1-yl)propyl]-5-nitronaphthalen-2-yl]propyl]piperazine (PubChem CID 170862787) has the molecular formula C26H39N5O2 and a molecular weight of 453.63 g/mol. Its IUPAC name is 1-methyl-4-[3-[3-[3-(4-methylpiperazin-1-yl)propyl]-5-nitronaphthalen-2-yl]propyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[3-[3-[3-(4-methylpiperazin-1-yl)propyl]-5-nitronaphthalen-2-yl]propyl]piperazine
PubChem CID170862787
Molecular FormulaC26H39N5O2
Molecular Weight453.63 g/mol
Exact Mass453.31
IUPAC Name1-methyl-4-[3-[3-[3-(4-methylpiperazin-1-yl)propyl]-5-nitronaphthalen-2-yl]propyl]piperazine
SMILESCN1CCN(CCCc2cc3cccc([N+](=O)[O-])c3cc2CCCN2CCN(C)CC2)CC1
InChIInChI=1S/C26H39N5O2/c1-27-12-16-29(17-13-27)10-4-7-22-20-24-6-3-9-26(31(32)33)25(24)21-23(22)8-5-11-30-18-14-28(2)15-19-30/h3,6,9,20-21H,4-5,7-8,10-19H2,1-2H3
InChIKeySLYQLISDKUGXJZ-UHFFFAOYSA-N
XLogP3.11
TPSA56.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[3-(2,4,6-trinitrophenyl)propyl]piperazine
CID 170862685
2-[(4-methyl-1,4-diazepan-1-yl)methyl]-6-nitroaniline
CID 107350751
1-methyl-4-[3-[1-(2-nitrophenyl)pyrrol-2-yl]propyl]piperazine
CID 170864221
N,N-dimethyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitroaniline
CID 170862646
2-bromo-6-[3-(4-methylpiperazin-1-yl)propyl]-4-nitrophenol
CID 170862554
4-[4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitrophenyl]morpholine
CID 170863085
1-methyl-4-[3-[2-[2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]phenyl]propyl]piperazine
CID 170863059
1-methyl-4-[4-nitro-3-(3-phenylpropyl)phenyl]piperazine
CID 158677970
7-ethyl-1-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]indole
CID 170864404
1-[3-(3-iodophenyl)propyl]-4-methylpiperazine
CID 170862396
1-[4-[3-(3-nitrophenyl)propyl]piperazin-1-yl]ethanone
CID 20600738
2-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonic acid
CID 170862354

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-[3-[3-(4-methylpiperazin-1-yl)propyl]-5-nitronaphthalen-2-yl]propyl]piperazine?
The IUPAC name of 1-methyl-4-[3-[3-[3-(4-methylpiperazin-1-yl)propyl]-5-nitronaphthalen-2-yl]propyl]piperazine (CID 170862787) is 1-methyl-4-[3-[3-[3-(4-methylpiperazin-1-yl)propyl]-5-nitronaphthalen-2-yl]propyl]piperazine.
What is the SMILES notation for 1-methyl-4-[3-[3-[3-(4-methylpiperazin-1-yl)propyl]-5-nitronaphthalen-2-yl]propyl]piperazine?
The canonical SMILES for 1-methyl-4-[3-[3-[3-(4-methylpiperazin-1-yl)propyl]-5-nitronaphthalen-2-yl]propyl]piperazine is CN1CCN(CCCc2cc3cccc([N+](=O)[O-])c3cc2CCCN2CCN(C)CC2)CC1.
What is the InChIKey of 1-methyl-4-[3-[3-[3-(4-methylpiperazin-1-yl)propyl]-5-nitronaphthalen-2-yl]propyl]piperazine?
The InChIKey is SLYQLISDKUGXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O2/c1-27-12-16-29(17-13-27)10-4-7-22-20-24-6-3-9-26(31(32)33)25(24)21-23(22)8-5-11-30-18-14-28(2)15-19-30/h3,6,9,20-21H,4-5,7-8,10-19H2,1-2H3.
What are the key properties of 1-methyl-4-[3-[3-[3-(4-methylpiperazin-1-yl)propyl]-5-nitronaphthalen-2-yl]propyl]piperazine?
1-methyl-4-[3-[3-[3-(4-methylpiperazin-1-yl)propyl]-5-nitronaphthalen-2-yl]propyl]piperazine has a molecular weight of 453.63 g/mol, XLogP of 3.11, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-[3-[3-(4-methylpiperazin-1-yl)propyl]-5-nitronaphthalen-2-yl]propyl]piperazine is sourced from PubChem (CID 170862787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).